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Molecular Mechanics simulations were performed using Cerius2 from Accelrys, using UFF as force field; see: (a) Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024. (b) Casewit, Colwell, K. S., Rappé, A. K. J. Am. Chem. Soc. 1992, 114, 10046). The nonbonded interactions are described using the Spline method, with spline-on and spline-off parameters set to 11 and 14 Å, respectively. Convergence is reached using the conjugate gradient with a rms force of 10-3 kcal/mol Å.
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